methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate

C27H20F4O2S — CID 86694955

IUPACmethyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccccc3C(F)(F)F)cc2)c1C
InChIInChI=1S/C27H20F4O2S/c1-16-19(14-25(32)33-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)34-24-6-4-3-5-23(24)27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyPDSPGZMTZPARFQ-UHFFFAOYSA-N
MW484.51 g/mol
LogP7.84
Rot. Bonds5

About methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate (PubChem CID 86694955) has the molecular formula C27H20F4O2S and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate
PubChem CID86694955
Molecular FormulaC27H20F4O2S
Molecular Weight484.51 g/mol
Exact Mass484.11
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccccc3C(F)(F)F)cc2)c1C
InChIInChI=1S/C27H20F4O2S/c1-16-19(14-25(32)33-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)34-24-6-4-3-5-23(24)27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyPDSPGZMTZPARFQ-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate (CID 86694955) is methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccccc3C(F)(F)F)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate?
The InChIKey is PDSPGZMTZPARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O2S/c1-16-19(14-25(32)33-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)34-24-6-4-3-5-23(24)27(29,30)31/h3-13,15H,14H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate has a molecular weight of 484.51 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 86694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).